Molecule card · MolClass #156194

Cl.CCc1c2CN3C(=O)C4COC(=O)C(O)(CC)C=4C=C3c2nc2ccc(OC(=O)N3CCC(CC3)N3CCCCC3)cc21

Cl.CCc1c2CN3C(=O)C4COC(=O)C(O)(CC)C=4C=C3c2nc2ccc(OC(=O)N3CCC(CC3)N3CCCCC3)cc21: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 156194
InChIKey: GURKHSYORGJETM-UHFFFAOYSA-N
Canonical SMILES: Cl.O=C(OC=1C=CC2=NC=3C4=CC5=C(C(=O)N4CC3C(=C2C1)CC)COC(=O)C5(O)CC)N6CCC(N7CCCCC7)CC6
Standard InChI: InChI=1S/C33H38N4O6.ClH/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H
Stored Murcko scaffold: n1c2ccc(O[CH]N3CCC(N4CCCCC4)CC3)cc2cc5c1C6=CC7=C([CH]N6C5)CO[CH]C7

Registry normalization: IMPORTED_CDK_2_12. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

103169165#25442

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-11-02
Hydrogen bond donors: 1; CDK 2.12 · 2026-11-02
Rotatable bonds: 6; CDK 2.12 · 2026-11-02
Topological polar surface area: 112.51 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 623.14 g/mol; CDK 2.12 · 2026-11-02
XLogP: 3.758; CDK 2.12 · 2026-11-02

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 99.1%
Applicability domain: Outside domain
Scaffold similarity: 29.6%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 94.7%
Applicability domain: Outside domain
Scaffold similarity: 29.4%

Recorded 2026-11-02

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 96.2%
Applicability domain: Outside domain
Scaffold similarity: 38.6%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 96.2%
Applicability domain: In domain
Scaffold similarity: 50.8%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 83.3%
Applicability domain: In domain
Scaffold similarity: 57.4%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 86.5%
Applicability domain: Outside domain
Scaffold similarity: 28.9%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 86.2%
Applicability domain: Outside domain
Scaffold similarity: 30.8%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 86.8%
Applicability domain: Outside domain
Scaffold similarity: 35.6%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 33.4%

Recorded 2026-11-02

ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts

Ensemble · model #12 · build #23

actin-

Model confidence: 54.4%
Applicability domain: Outside domain
Scaffold similarity: 30.3%

Recorded 2026-11-02

BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations

J48 · model #11 · build #157

betacelltrans+

Model confidence: 66.7%
Applicability domain: Outside domain
Scaffold similarity: 41.6%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 29.0%

Recorded 2026-11-02

HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 98.6%
Applicability domain: Outside domain
Scaffold similarity: 35.8%

Recorded 2026-11-02

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 32.2%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 71.0%
Applicability domain: Outside domain
Scaffold similarity: 39.9%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 61.0%
Applicability domain: Outside domain
Scaffold similarity: 32.6%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 72.3%
Applicability domain: Outside domain
Scaffold similarity: 33.5%

Recorded 2026-11-02

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 40.9%

Recorded 2026-11-02

Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole

Ensemble · model #3 · build #17

No Synergy

Model confidence: 91.9%
Applicability domain: Outside domain
Scaffold similarity: 45.1%

Recorded 2026-11-02

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence: 97.0%
Applicability domain: Outside domain
Scaffold similarity: 23.2%

Recorded 2026-11-02

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence: 52.5%
Applicability domain: Outside domain
Scaffold similarity: 43.7%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.